4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole

C10H17BN2O2 — CID 91310968

IUPAC4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
SMILESCC1(C)OB(Cc2cn[nH]c2)OC1(C)C
InChIInChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)5-8-6-12-13-7-8/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyHNTWIXXJBDTOTA-UHFFFAOYSA-N
MW208.07 g/mol
LogP1.58
Rot. Bonds2

About 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole

4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole (PubChem CID 91310968) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol. Its IUPAC name is 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
PubChem CID91310968
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
SMILESCC1(C)OB(Cc2cn[nH]c2)OC1(C)C
InChIInChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)5-8-6-12-13-7-8/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyHNTWIXXJBDTOTA-UHFFFAOYSA-N
XLogP1.58
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole?
The IUPAC name of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole (CID 91310968) is 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole.
What is the SMILES notation for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole?
The canonical SMILES for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole is CC1(C)OB(Cc2cn[nH]c2)OC1(C)C.
What is the InChIKey of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole?
The InChIKey is HNTWIXXJBDTOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)5-8-6-12-13-7-8/h6-7H,5H2,1-4H3,(H,12,13).
What are the key properties of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole?
4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole has a molecular weight of 208.07 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole is sourced from PubChem (CID 91310968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).